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Iron in PDB 4lux: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-((((3R,5S)-5-(((6-Amino-4-Methylpyridin-2-Yl)Methoxy)Methyl) Pyrrolidin-3-Yl)Oxy)Methyl)-4-Methylpyridin-2-Amine

Enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-((((3R,5S)-5-(((6-Amino-4-Methylpyridin-2-Yl)Methoxy)Methyl) Pyrrolidin-3-Yl)Oxy)Methyl)-4-Methylpyridin-2-Amine

All present enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-((((3R,5S)-5-(((6-Amino-4-Methylpyridin-2-Yl)Methoxy)Methyl) Pyrrolidin-3-Yl)Oxy)Methyl)-4-Methylpyridin-2-Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-((((3R,5S)-5-(((6-Amino-4-Methylpyridin-2-Yl)Methoxy)Methyl) Pyrrolidin-3-Yl)Oxy)Methyl)-4-Methylpyridin-2-Amine, PDB code: 4lux was solved by H.Li, T.L.Poulos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 39.01 / 1.86
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.839, 110.887, 164.681, 90.00, 90.00, 90.00
R / Rfree (%) 18 / 21.2

Other elements in 4lux:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-((((3R,5S)-5-(((6-Amino-4-Methylpyridin-2-Yl)Methoxy)Methyl) Pyrrolidin-3-Yl)Oxy)Methyl)-4-Methylpyridin-2-Amine also contains other interesting chemical elements:

Zinc (Zn) 1 atom

Iron Binding Sites:

The binding sites of Iron atom in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-((((3R,5S)-5-(((6-Amino-4-Methylpyridin-2-Yl)Methoxy)Methyl) Pyrrolidin-3-Yl)Oxy)Methyl)-4-Methylpyridin-2-Amine (pdb code 4lux). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-((((3R,5S)-5-(((6-Amino-4-Methylpyridin-2-Yl)Methoxy)Methyl) Pyrrolidin-3-Yl)Oxy)Methyl)-4-Methylpyridin-2-Amine, PDB code: 4lux:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 4lux

Go back to Iron Binding Sites List in 4lux
Iron binding site 1 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-((((3R,5S)-5-(((6-Amino-4-Methylpyridin-2-Yl)Methoxy)Methyl) Pyrrolidin-3-Yl)Oxy)Methyl)-4-Methylpyridin-2-Amine


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-((((3R,5S)-5-(((6-Amino-4-Methylpyridin-2-Yl)Methoxy)Methyl) Pyrrolidin-3-Yl)Oxy)Methyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe801

b:25.3
occ:1.00
 FE A:HEM801 0.0 25.3 1.0
NB A:HEM801 2.0 27.3 1.0
NA A:HEM801 2.1 28.7 1.0
NC A:HEM801 2.1 24.8 1.0
ND A:HEM801 2.1 27.4 1.0
SG A:CYS415 2.5 25.5 1.0
C4D A:HEM801 3.1 26.9 1.0
C1A A:HEM801 3.1 26.3 1.0
C4B A:HEM801 3.1 26.9 1.0
C4A A:HEM801 3.1 26.7 1.0
C1C A:HEM801 3.1 25.1 1.0
C1B A:HEM801 3.1 28.1 1.0
C4C A:HEM801 3.1 25.5 1.0
C1D A:HEM801 3.1 25.5 1.0
CHD A:HEM801 3.4 25.3 1.0
CB A:CYS415 3.4 23.5 1.0
CHB A:HEM801 3.4 27.7 1.0
CHC A:HEM801 3.4 26.0 1.0
CHA A:HEM801 3.4 26.5 1.0
C04 A:QJ8803 4.0 27.0 1.0
C03 A:QJ8803 4.0 25.4 1.0
CA A:CYS415 4.2 22.9 1.0
C07 A:QJ8803 4.2 27.4 1.0
C2A A:HEM801 4.3 27.8 1.0
C3B A:HEM801 4.3 27.6 1.0
C3D A:HEM801 4.3 28.0 1.0
C2B A:HEM801 4.3 28.5 1.0
C3A A:HEM801 4.3 29.2 1.0
C3C A:HEM801 4.3 26.4 1.0
C2C A:HEM801 4.3 24.1 1.0
C2D A:HEM801 4.3 26.2 1.0
C05 A:QJ8803 4.4 30.1 1.0
NE1 A:TRP409 4.5 26.4 1.0
C02 A:QJ8803 4.5 26.6 1.0
C06 A:QJ8803 4.9 33.2 1.0
N A:GLY417 4.9 24.2 1.0
N01 A:QJ8803 4.9 30.1 1.0
C A:CYS415 5.0 23.0 1.0

Iron binding site 2 out of 2 in 4lux

Go back to Iron Binding Sites List in 4lux
Iron binding site 2 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-((((3R,5S)-5-(((6-Amino-4-Methylpyridin-2-Yl)Methoxy)Methyl) Pyrrolidin-3-Yl)Oxy)Methyl)-4-Methylpyridin-2-Amine


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-((((3R,5S)-5-(((6-Amino-4-Methylpyridin-2-Yl)Methoxy)Methyl) Pyrrolidin-3-Yl)Oxy)Methyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe801

b:24.1
occ:1.00
 FE B:HEM801 0.0 24.1 1.0
ND B:HEM801 2.0 23.6 1.0
NB B:HEM801 2.0 22.2 1.0
NC B:HEM801 2.0 21.6 1.0
NA B:HEM801 2.1 25.5 1.0
SG B:CYS415 2.5 21.8 1.0
C4D B:HEM801 3.0 23.4 1.0
C4B B:HEM801 3.0 25.9 1.0
C1A B:HEM801 3.0 23.9 1.0
C1C B:HEM801 3.1 21.0 1.0
C1B B:HEM801 3.1 25.0 1.0
C4C B:HEM801 3.1 20.8 1.0
C1D B:HEM801 3.1 25.0 1.0
C4A B:HEM801 3.1 25.4 1.0
CHA B:HEM801 3.4 24.2 1.0
CHC B:HEM801 3.4 22.2 1.0
CHD B:HEM801 3.4 24.2 1.0
CB B:CYS415 3.5 20.9 1.0
CHB B:HEM801 3.5 25.0 1.0
C24 B:QJ8803 4.0 29.3 1.0
C25 B:QJ8803 4.1 32.9 1.0
C23 B:QJ8803 4.2 26.6 1.0
CA B:CYS415 4.2 21.4 1.0
C3D B:HEM801 4.3 24.1 1.0
C2C B:HEM801 4.3 20.4 1.0
C3B B:HEM801 4.3 27.0 1.0
C2B B:HEM801 4.3 26.7 1.0
C3C B:HEM801 4.3 21.5 1.0
C2A B:HEM801 4.3 27.9 1.0
C2D B:HEM801 4.3 22.8 1.0
C3A B:HEM801 4.3 24.9 1.0
C27 B:QJ8803 4.4 29.4 1.0
C26 B:QJ8803 4.4 35.7 1.0
NE1 B:TRP409 4.4 24.5 1.0
C22 B:QJ8803 4.5 26.3 1.0
N21 B:QJ8803 4.6 31.2 1.0
N B:GLY417 4.9 24.2 1.0
C B:CYS415 4.9 22.3 1.0

Reference:

J.K.Holden, H.Li, Q.Jing, S.Kang, J.Richo, R.B.Silverman, T.L.Poulos. Structural and Biological Studies on Bacterial Nitric Oxide Synthase Inhibitors. Proc.Natl.Acad.Sci.Usa V. 110 18127 2013.
ISSN: ISSN 0027-8424
PubMed: 24145412
DOI: 10.1073/PNAS.1314080110
Page generated: Mon Aug 5 06:27:50 2024

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